5MHO
 
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7NHW
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7NL8
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6I2F
 | | Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | | Descriptor: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.198 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I1U
 | | Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | | Descriptor: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2018-10-30 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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6I3E
 | | Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | | Descriptor: | 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2018-11-05 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors.
Acs Chem.Biol., 15, 2020
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5MB3
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6I2D
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6I2C
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and Fasudil | | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-05-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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6I2A
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil | | Descriptor: | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, UPF0418 protein FAM164A, beta-D-ribopyranose, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2018-11-01 | | Release date: | 2019-05-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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6I51
 | | Thrombin in complex with fragment J02 | | Descriptor: | 1H-isoindol-3-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2018-11-12 | | Release date: | 2019-11-20 | | Last modified: | 2021-03-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Fragment screening of Thrombin using a 96 member fragment library
To Be Published
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6XUM
 | | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) | | Descriptor: | Aldo-keto reductase family 1 member B1, CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | | Deposit date: | 2020-01-20 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid)
To Be Published
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2BBF
 | | Crystal structure of tRNA-guanine transglycosylase (TGT) from Zymomonas mobilis in complex with 6-amino-3,7-dihydro-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, ZINC ION, tRNA guanine transglycosylase | | Authors: | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | Deposit date: | 2005-10-17 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding.
J.Mol.Biol., 370, 2007
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5MB7
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5MHN
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5MB6
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5MHL
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5MHM
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5MA7
 | | Structure of thermolysin in complex with inhibitor (JC306). | | Descriptor: | (2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-11-03 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.
J. Am. Chem. Soc., 139, 2017
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5M69
 | | Thermolysin in complex with inhibitor and xenon | | Descriptor: | (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-10-24 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.
J. Am. Chem. Soc., 139, 2017
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5UTJ
 | | Crystal Structure of TGT in complex with 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine, 2,6-dioxy-8-azapurine | | Descriptor: | 8-AZAXANTHINE, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Hassaan, E, Heine, A, Klebe, G. | | Deposit date: | 2017-02-15 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
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3GC5
 | | tRNA-guanine transglycosylase in complex with 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2009-02-21 | | Release date: | 2009-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
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5V3C
 | | Crystal structure of TGT in complex with 4-(aminomethane)cyclohexane-1-carboxylic acid | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ... | | Authors: | Hassaan, E, Heine, A, Klebe, G. | | Deposit date: | 2017-03-07 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.419 Å) | | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
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5UTI
 | | Crystal Structure of TGT in complex with fragment in preQ1 pocket | | Descriptor: | DIMETHYL SULFOXIDE, L-CANAVANINE, Queuine tRNA-ribosyltransferase, ... | | Authors: | Hassaan, E, Heine, A, Klebe, G. | | Deposit date: | 2017-02-15 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
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3GE7
 | | tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2009-02-25 | | Release date: | 2009-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase
Chemmedchem, 4, 2009
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